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545-06-2

545-06-2 structure
545-06-2 structure
  • Name: Trichloroacetonitrile
  • Chemical Name: Trichloroacetonitrile
  • CAS Number: 545-06-2
  • Molecular Formula: C2Cl3N
  • Molecular Weight: 144.387
  • Catalog: Chemical reagent Organic reagent Cyanide/nitrile
  • Create Date: 2018-02-14 08:00:00
  • Modify Date: 2026-07-04 15:46:34
  • Trichloroacetonitrile is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Trichloroacetonitrile is an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds[1][2].
Name Trichloroacetonitrile
Synonyms Trichlor-acetonitril
TRICHLOROACETONITRILE
Chlorocyanohydrin
UNII:6397DL8869
acetonitrile,trichloro
Trichlouracetonitril
TrichloroaceTitrile
TRIBROMOACETONITRILE
trichloromethyl cyanide
Nitrile trichloracetique
trichloro-acetonitril
2,2,2-trichloroacetonitrile
2,2,2-Trichloroacetonitrile
trichloromethylcbonitrile
Trichloroacetonitrile, R
TRICHLOROACETONITRILE, 1000MG, NEAT
cyanotrichloromethane
CCl3CN
Trichoacetonitrile
Trichloromethylnitrile
Trichlormethylkyanid
EINECS 208-885-7
Trichloroaceto
Trichloroacetonitrile [-2]
TRICHLORACETONITRILE
Trichloroethanenitrile
MFCD00001842
Disinfection By-products Mixture 912 5000 μg/mL in Acetone
nitriletrichloracetique
Tritox
Acetonitrile, 2,2,2-trichloro
Trichlorocyanomethane
Description Trichloroacetonitrile is among a number of contaminants found in drinking water produced by reactions of chlorine with background organic material. Trichloroacetonitrile is an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds[1][2].
Related Catalog
References

[1]. Fang Y, et al. Trichloroacetonitrile as an efficient activating agent for the ipso-hydroxylation of arylboronic acids to phenolic compounds. Org Biomol Chem. 2019;17(32):7558-7563.

[2]. Smith MK, et al. Teratogenic effects of trichloroacetonitrile in the Long-Evans rat. Teratology. 1988;38(2):113-120.

Density 1.6±0.1 g/cm3
Boiling Point 85.7±0.0 °C at 760 mmHg
Melting Point -42 °C
Molecular Formula C2Cl3N
Molecular Weight 144.387
Flash Point 10.5±20.2 °C
Exact Mass 142.909637
PSA 23.79000
LogP 2.54
Vapour Pressure 68.6±0.1 mmHg at 25°C
Index of Refraction 1.489
Stability Stable, but water sensitive. Incompatible with acids, water, steam. May hydrolyze in alkali or acid conditions. Flammable.
Water Solubility <0.1 g/100 mL at 21.5°C | <0.1 g/100 mL at 21.5 ºC

CHEMICAL IDENTIFICATION

RTECS NUMBER :
AM2450000
CHEMICAL NAME :
Acetonitrile, trichloro-
CAS REGISTRY NUMBER :
545-06-2
BEILSTEIN REFERENCE NO. :
0605572
LAST UPDATED :
199710
DATA ITEMS CITED :
23
MOLECULAR FORMULA :
C2-Cl3-N
MOLECULAR WEIGHT :
144.38
WISWESSER LINE NOTATION :
NCXGGG

HEALTH HAZARD DATA

ACUTE TOXICITY DATA

TYPE OF TEST :
Open irritation test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
Standard Draize test
ROUTE OF EXPOSURE :
Administration into the eye
SPECIES OBSERVED :
Rodent - rabbit
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Oral
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rat
DOSE/DURATION :
250 ppm/4H
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Intravenous
SPECIES OBSERVED :
Rodent - mouse
DOSE/DURATION :
56 mg/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
311 ppm/5H
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea
TYPE OF TEST :
LD50 - Lethal dose, 50 percent kill
ROUTE OF EXPOSURE :
Administration onto the skin
SPECIES OBSERVED :
Rodent - rabbit
DOSE/DURATION :
900 uL/kg
TOXIC EFFECTS :
Details of toxic effects not reported other than lethal dose value
TYPE OF TEST :
LCLo - Lowest published lethal concentration
ROUTE OF EXPOSURE :
Inhalation
SPECIES OBSERVED :
Rodent - guinea pig
DOSE/DURATION :
311 ppm/5H
TOXIC EFFECTS :
Sense Organs and Special Senses (Eye) - lacrimation Behavioral - somnolence (general depressed activity) Lungs, Thorax, or Respiration - dyspnea
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
97500 ug/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Specific Developmental Abnormalities - cardiovascular (circulatory) system Reproductive - Specific Developmental Abnormalities - urogenital system
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
97500 ug/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Fertility - post-implantation mortality (e.g. dead and/or resorbed implants per total number of implants) Reproductive - Effects on Embryo or Fetus - fetal death
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
455 mg/kg
SEX/DURATION :
female 6-18 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Embryo or Fetus - fetotoxicity (except death, e.g., stunted fetus)
TYPE OF TEST :
TDLo - Lowest published toxic dose
ROUTE OF EXPOSURE :
Oral
DOSE :
825 mg/kg
SEX/DURATION :
female 7-21 day(s) after conception
TOXIC EFFECTS :
Reproductive - Effects on Newborn - weaning or lactation index (e.g., # alive at weaning per # alive at day 4) Reproductive - Effects on Newborn - growth statistics (e.g.%, reduced weight gain)
TYPE OF TEST :
Micronucleus test

MUTATION DATA

TYPE OF TEST :
Sister chromatid exchange
TEST SYSTEM :
Rodent - hamster Ovary
DOSE/DURATION :
15 umol/L
REFERENCE :
FAATDF Fundamental and Applied Toxicology. (Academic Press, Inc., 1 E. First St., Duluth, MN 55802) V.1- 1981- Volume(issue)/page/year: 5,1065,1985 *** REVIEWS *** IARC Cancer Review:Animal Inadequate Evidence IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991 IARC Cancer Review:Human No Available Data IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991 IARC Cancer Review:Group 3 IMEMDT IARC Monographs on the Evaluation of Carcinogenic Risk of Chemicals to Man. (WHO Publications Centre USA, 49 Sheridan Ave., Albany, NY 12210) V.1- 1972- Volume(issue)/page/year: 52,269,1991
Symbol GHS06 GHS09
GHS06, GHS09
Signal Word Danger
Hazard Statements H301 + H311 + H331-H315-H319-H411
Precautionary Statements Missing Phrase - N15.00950417-P261-P280-P302 + P352 + P312-P304 + P340 + P312-P403 + P233
Personal Protective Equipment Faceshields;full-face respirator (US);Gloves;Goggles;multi-purpose combination respirator cartridge (US);type ABEK (EN14387) respirator filter
Hazard Codes T:Toxic
Risk Phrases R23/24/25;R51/53
Safety Phrases S45-S61
RIDADR UN 3276 6.1/PG 3
WGK Germany 3
RTECS AM2450000
Packaging Group II
Hazard Class 8
HS Code 29269095
HS Code 2926909090
Summary HS:2926909090 other nitrile-function compounds VAT:17.0% Tax rebate rate:9.0% Supervision conditions:none MFN tariff:6.5% General tariff:30.0%
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